============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 4 1.000 25.082 20.417 34.249 -99.200 -91.000 PHE 16 1.000 16.740 30.612 34.954 -99.200 -91.000 TYR 21 0.840 8.854 28.741 37.424 -99.200 -91.000 TRP 44 1.040 22.019 24.544 35.355 -99.200 -91.000 TRP6 44 1.020 20.913 26.366 34.332 -99.200 -91.000 PHE 45 1.000 15.681 25.414 33.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hddA1 ARG 5 HA -0.04 -0.12 0.22 -0.75 4.34 3.65 3hddA1 ARG 5 HB2 -0.02 -0.02 0.03 -0.04 1.90 1.85 3hddA1 ARG 5 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.77 3hddA1 ARG 5 HG2 -0.05 -0.04 -0.24 -0.04 1.67 1.31 3hddA1 ARG 5 HG3 -0.06 0.11 -0.26 -0.04 1.67 1.42 3hddA1 ARG 5 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3hddA1 ARG 5 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3hddA1 THR 6 H -0.11 0.05 0.09 -0.55 8.28 7.76 3hddA1 THR 6 HA -0.13 0.18 0.74 -0.75 4.39 4.43 3hddA1 THR 6 HB -0.27 0.04 -0.05 -0.04 4.32 4.00 3hddA1 THR 6 HG23 -0.07 0.00 -0.01 -0.04 1.22 1.11 3hddA1 ALA 7 H -0.17 0.23 0.16 -0.55 8.40 8.08 3hddA1 ALA 7 HA -0.23 0.13 0.85 -0.75 4.34 4.34 3hddA1 ALA 7 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 3hddA1 PHE 8 H -0.14 0.15 0.08 -0.55 8.34 7.88 3hddA1 PHE 8 HA -0.02 0.09 0.60 -0.75 4.62 4.54 3hddA1 PHE 8 HB2 -0.02 0.02 0.05 -0.04 3.15 3.17 3hddA1 PHE 8 HB3 -0.08 -0.06 0.04 -0.04 3.06 2.92 3hddA1 PHE 8 HD2 0.04 0.01 -0.02 -0.04 7.28 7.27 3hddA1 PHE 8 HE2 0.17 -0.01 -0.06 -0.04 7.38 7.44 3hddA1 PHE 8 HZ 0.15 0.05 -0.02 -0.04 7.32 7.44 3hddA1 SER 9 H 0.12 0.11 0.19 -0.55 8.46 8.33 3hddA1 SER 9 HA 0.04 0.21 0.54 -0.75 4.49 4.52 3hddA1 SER 9 HB2 0.02 -0.00 0.18 -0.04 3.95 4.10 3hddA1 SER 9 HB3 0.03 0.15 0.16 -0.04 3.93 4.23 3hddA1 SER 10 H 0.02 0.21 0.18 -0.55 8.46 8.32 3hddA1 SER 10 HA 0.02 0.13 0.35 -0.75 4.49 4.23 3hddA1 SER 10 HB2 0.01 -0.03 0.16 -0.04 3.95 4.05 3hddA1 SER 10 HB3 0.00 0.06 0.02 -0.04 3.93 3.97 3hddA1 GLU 11 H -0.00 0.10 -0.12 -0.55 8.60 8.03 3hddA1 GLU 11 HA -0.02 0.14 0.49 -0.75 4.29 4.15 3hddA1 GLU 11 HB2 -0.02 0.06 0.08 -0.04 2.09 2.16 3hddA1 GLU 11 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 3hddA1 GLU 11 HG2 -0.00 -0.09 0.03 -0.04 2.34 2.24 3hddA1 GLU 11 HG3 -0.02 0.05 -0.19 -0.04 2.34 2.14 3hddA1 GLN 12 H -0.02 0.12 -0.40 -0.55 8.47 7.63 3hddA1 GLN 12 HA -0.10 0.13 0.52 -0.75 4.36 4.16 3hddA1 GLN 12 HB2 0.02 0.01 0.17 -0.04 2.15 2.31 3hddA1 GLN 12 HB3 -0.13 0.03 -0.00 -0.04 2.02 1.87 3hddA1 GLN 12 HG2 -0.03 0.10 0.04 -0.04 2.40 2.48 3hddA1 GLN 12 HG3 0.00 -0.08 0.04 -0.04 2.39 2.30 3hddA1 GLN 12 HE21 0.08 0.03 -0.01 -0.04 6.97 7.03 3hddA1 GLN 12 HE22 0.03 0.38 0.08 -0.04 7.69 8.13 3hddA1 LEU 13 H -0.06 0.57 -0.05 -0.55 8.37 8.28 3hddA1 LEU 13 HA -0.41 0.02 0.33 -0.75 4.35 3.53 3hddA1 LEU 13 HB2 -0.00 0.09 0.04 -0.04 1.64 1.73 3hddA1 LEU 13 HB3 0.01 0.01 0.02 -0.04 1.64 1.65 3hddA1 LEU 13 HG 0.08 -0.05 -0.07 -0.04 1.64 1.57 3hddA1 LEU 13 HD13 0.14 0.01 -0.06 -0.04 0.93 0.98 3hddA1 LEU 13 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.93 3hddA1 ALA 14 H -0.08 0.25 -0.57 -0.55 8.40 7.46 3hddA1 ALA 14 HA -0.04 0.05 0.38 -0.75 4.34 3.98 3hddA1 ALA 14 HB3 -0.03 0.05 0.08 -0.04 1.41 1.46 3hddA1 ARG 15 H -0.11 0.46 -0.11 -0.55 8.46 8.14 3hddA1 ARG 15 HA -0.06 0.03 0.50 -0.75 4.34 4.06 3hddA1 ARG 15 HB2 -0.06 0.03 0.13 -0.04 1.90 1.96 3hddA1 ARG 15 HB3 -0.12 0.10 0.17 -0.04 1.80 1.90 3hddA1 ARG 15 HG2 -0.05 0.01 -0.03 -0.04 1.67 1.56 3hddA1 ARG 15 HG3 -0.07 -0.03 -0.19 -0.04 1.67 1.34 3hddA1 ARG 15 HD2 -0.03 -0.06 0.12 -0.04 3.22 3.21 3hddA1 ARG 15 HD3 -0.03 0.02 0.02 -0.04 3.22 3.19 3hddA1 LEU 16 H -0.33 0.57 -0.18 -0.55 8.37 7.88 3hddA1 LEU 16 HA -0.34 0.01 0.41 -0.75 4.35 3.68 3hddA1 LEU 16 HB2 -1.04 0.07 0.11 -0.04 1.64 0.74 3hddA1 LEU 16 HB3 -2.44 -0.01 -0.04 -0.04 1.64 -0.89 3hddA1 LEU 16 HG -0.59 0.12 -0.04 -0.04 1.64 1.08 3hddA1 LEU 16 HD13 -1.66 -0.03 -0.13 -0.04 0.93 -0.93 3hddA1 LEU 16 HD23 -0.42 -0.01 -0.05 -0.04 0.89 0.36 3hddA1 LYS 17 H -0.20 0.59 -0.15 -0.55 8.42 8.10 3hddA1 LYS 17 HA 0.20 0.03 0.33 -0.75 4.32 4.12 3hddA1 LYS 17 HB2 0.01 0.09 0.15 -0.04 1.87 2.08 3hddA1 LYS 17 HB3 0.07 -0.03 0.01 -0.04 1.79 1.80 3hddA1 LYS 17 HG2 0.18 -0.05 0.02 -0.04 1.46 1.58 3hddA1 LYS 17 HG3 0.04 0.24 0.14 -0.04 1.46 1.85 3hddA1 LYS 17 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 3hddA1 LYS 17 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 3hddA1 LYS 17 HE2 0.12 -0.01 -0.03 -0.04 2.99 3.04 3hddA1 LYS 17 HE3 0.07 -0.04 -0.08 -0.04 2.99 2.90 3hddA1 ARG 18 H -0.02 0.45 -0.22 -0.55 8.46 8.11 3hddA1 ARG 18 HA 0.04 0.04 0.37 -0.75 4.34 4.04 3hddA1 ARG 18 HB2 0.00 0.06 0.12 -0.04 1.90 2.03 3hddA1 ARG 18 HB3 -0.00 0.06 0.10 -0.04 1.80 1.92 3hddA1 ARG 18 HG2 0.02 -0.02 -0.20 -0.04 1.67 1.43 3hddA1 ARG 18 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 3hddA1 ARG 18 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 3hddA1 ARG 18 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 3hddA1 GLU 19 H 0.02 0.57 -0.19 -0.55 8.60 8.46 3hddA1 GLU 19 HA 0.08 -0.01 0.48 -0.75 4.29 4.08 3hddA1 GLU 19 HB2 0.13 0.13 0.19 -0.04 2.09 2.50 3hddA1 GLU 19 HB3 0.28 -0.05 -0.03 -0.04 1.99 2.15 3hddA1 GLU 19 HG2 0.02 0.12 0.08 -0.04 2.34 2.52 3hddA1 GLU 19 HG3 0.05 -0.08 -0.01 -0.04 2.34 2.25 3hddA1 PHE 20 H 0.19 0.58 -0.21 -0.55 8.34 8.34 3hddA1 PHE 20 HA 0.05 0.10 0.18 -0.75 4.62 4.19 3hddA1 PHE 20 HB2 -0.16 0.01 0.04 -0.04 3.15 3.00 3hddA1 PHE 20 HB3 0.01 0.12 0.07 -0.04 3.06 3.22 3hddA1 PHE 20 HD2 -0.48 0.01 -0.11 -0.04 7.28 6.67 3hddA1 PHE 20 HE2 -0.17 0.05 -0.01 -0.04 7.38 7.21 3hddA1 PHE 20 HZ -0.19 0.01 -0.13 -0.04 7.32 6.97 3hddA1 ASN 21 H 0.13 0.38 -0.35 -0.55 8.53 8.14 3hddA1 ASN 21 HA -0.01 0.02 0.39 -0.75 4.76 4.41 3hddA1 ASN 21 HB2 0.05 0.11 0.15 -0.04 2.88 3.15 3hddA1 ASN 21 HB3 0.03 -0.07 -0.02 -0.04 2.79 2.69 3hddA1 ASN 21 HD21 0.06 -0.04 -0.03 -0.04 7.03 6.97 3hddA1 ASN 21 HD22 0.04 -0.03 -0.02 -0.04 7.74 7.69 3hddA1 GLU 22 H 0.03 0.36 -0.25 -0.55 8.60 8.20 3hddA1 GLU 22 HA -0.00 0.07 0.68 -0.75 4.29 4.28 3hddA1 GLU 22 HB2 0.03 0.07 0.15 -0.04 2.09 2.30 3hddA1 GLU 22 HB3 0.02 -0.09 0.08 -0.04 1.99 1.96 3hddA1 GLU 22 HG2 0.01 -0.04 0.00 -0.04 2.34 2.28 3hddA1 GLU 22 HG3 0.02 0.09 -0.00 -0.04 2.34 2.41 3hddA1 ASN 23 H 0.00 0.48 -0.21 -0.55 8.53 8.27 3hddA1 ASN 23 HA -0.04 0.02 0.50 -0.75 4.76 4.50 3hddA1 ASN 23 HB2 0.03 0.03 -0.23 -0.04 2.88 2.67 3hddA1 ASN 23 HB3 0.07 -0.02 0.08 -0.04 2.79 2.88 3hddA1 ASN 23 HD21 0.05 -0.06 0.02 -0.04 7.03 7.00 3hddA1 ASN 23 HD22 0.03 -0.04 0.01 -0.04 7.74 7.70 3hddA1 ARG 24 H -0.21 0.14 0.07 -0.55 8.46 7.92 3hddA1 ARG 24 HA -0.59 0.12 0.41 -0.75 4.34 3.52 3hddA1 ARG 24 HB2 -0.62 -0.04 0.12 -0.04 1.90 1.32 3hddA1 ARG 24 HB3 -1.18 0.09 0.10 -0.04 1.80 0.77 3hddA1 ARG 24 HG2 -0.24 -0.01 0.11 -0.04 1.67 1.49 3hddA1 ARG 24 HG3 -0.25 -0.04 -0.02 -0.04 1.67 1.31 3hddA1 ARG 24 HD2 -0.31 0.03 0.01 -0.04 3.22 2.91 3hddA1 ARG 24 HD3 -0.16 0.02 0.01 -0.04 3.22 3.05 3hddA1 TYR 25 H 0.08 0.12 -0.52 -0.55 8.29 7.42 3hddA1 TYR 25 HA 0.12 0.14 0.89 -0.75 4.56 4.95 3hddA1 TYR 25 HB2 0.01 -0.04 0.01 -0.04 3.06 3.00 3hddA1 TYR 25 HB3 0.01 0.03 -0.05 -0.04 2.98 2.94 3hddA1 TYR 25 HD2 0.03 -0.03 -0.02 -0.04 7.15 7.09 3hddA1 TYR 25 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.80 3hddA1 LEU 26 H 0.04 0.14 0.09 -0.55 8.37 8.09 3hddA1 LEU 26 HA -0.09 0.17 0.76 -0.75 4.35 4.44 3hddA1 LEU 26 HB2 -0.18 -0.01 0.03 -0.04 1.64 1.45 3hddA1 LEU 26 HB3 -0.17 -0.01 -0.11 -0.04 1.64 1.32 3hddA1 LEU 26 HG -1.37 0.09 -0.13 -0.04 1.64 0.19 3hddA1 LEU 26 HD13 -0.44 -0.01 -0.13 -0.04 0.93 0.32 3hddA1 LEU 26 HD23 -0.37 0.00 -0.13 -0.04 0.89 0.35 3hddA1 THR 27 H -0.04 0.12 0.21 -0.55 8.28 8.03 3hddA1 THR 27 HA -0.01 0.24 0.75 -0.75 4.39 4.61 3hddA1 THR 27 HB -0.01 0.00 0.12 -0.04 4.32 4.40 3hddA1 THR 27 HG23 0.01 0.07 -0.06 -0.04 1.22 1.20 3hddA1 GLU 28 H -0.01 0.24 0.13 -0.55 8.60 8.42 3hddA1 GLU 28 HA -0.02 0.10 0.32 -0.75 4.29 3.94 3hddA1 GLU 28 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 3hddA1 GLU 28 HB3 -0.01 -0.01 0.12 -0.04 1.99 2.05 3hddA1 GLU 28 HG2 -0.01 -0.01 -0.15 -0.04 2.34 2.13 3hddA1 GLU 28 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 3hddA1 ARG 29 H -0.01 0.09 -0.21 -0.55 8.46 7.77 3hddA1 ARG 29 HA -0.01 0.12 0.46 -0.75 4.34 4.15 3hddA1 ARG 29 HB2 -0.01 0.04 0.08 -0.04 1.90 1.97 3hddA1 ARG 29 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 3hddA1 ARG 29 HG2 -0.01 0.01 -0.20 -0.04 1.67 1.43 3hddA1 ARG 29 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 3hddA1 ARG 29 HD2 -0.00 0.02 0.00 -0.04 3.22 3.20 3hddA1 ARG 29 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 3hddA1 ARG 30 H -0.02 0.10 -0.07 -0.55 8.46 7.92 3hddA1 ARG 30 HA -0.02 0.08 0.41 -0.75 4.34 4.05 3hddA1 ARG 30 HB2 -0.01 0.03 0.15 -0.04 1.90 2.02 3hddA1 ARG 30 HB3 -0.05 -0.08 0.19 -0.04 1.80 1.82 3hddA1 ARG 30 HG2 -0.02 0.10 -0.01 -0.04 1.67 1.70 3hddA1 ARG 30 HG3 -0.04 -0.02 -0.16 -0.04 1.67 1.41 3hddA1 ARG 30 HD2 0.01 0.00 0.04 -0.04 3.22 3.22 3hddA1 ARG 30 HD3 0.02 0.10 0.00 -0.04 3.22 3.31 3hddA1 ARG 31 H -0.05 0.47 -0.29 -0.55 8.46 8.04 3hddA1 ARG 31 HA -0.08 0.04 0.32 -0.75 4.34 3.86 3hddA1 ARG 31 HB2 -0.09 0.01 -0.02 -0.04 1.90 1.76 3hddA1 ARG 31 HB3 -0.04 0.17 0.05 -0.04 1.80 1.93 3hddA1 ARG 31 HG2 -0.03 -0.06 -0.06 -0.04 1.67 1.47 3hddA1 ARG 31 HG3 -0.07 -0.02 -0.00 -0.04 1.67 1.53 3hddA1 ARG 31 HD2 -0.01 0.05 0.01 -0.04 3.22 3.23 3hddA1 ARG 31 HD3 -0.04 0.00 -0.06 -0.04 3.22 3.08 3hddA1 GLN 32 H -0.02 0.34 -0.25 -0.55 8.47 8.00 3hddA1 GLN 32 HA -0.01 -0.00 0.51 -0.75 4.36 4.10 3hddA1 GLN 32 HB2 -0.01 0.12 0.24 -0.04 2.15 2.45 3hddA1 GLN 32 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.00 3hddA1 GLN 32 HG2 -0.01 -0.08 0.06 -0.04 2.40 2.34 3hddA1 GLN 32 HG3 -0.01 0.44 0.18 -0.04 2.39 2.95 3hddA1 GLN 32 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 3hddA1 GLN 32 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 3hddA1 GLN 33 H -0.02 0.57 0.00 -0.55 8.47 8.48 3hddA1 GLN 33 HA -0.01 0.01 0.35 -0.75 4.36 3.96 3hddA1 GLN 33 HB2 -0.01 0.09 0.15 -0.04 2.15 2.33 3hddA1 GLN 33 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.00 3hddA1 GLN 33 HG2 -0.01 -0.04 0.04 -0.04 2.40 2.35 3hddA1 GLN 33 HG3 -0.01 0.36 0.11 -0.04 2.39 2.81 3hddA1 GLN 33 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.89 3hddA1 GLN 33 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.58 3hddA1 LEU 34 H -0.02 0.61 -0.11 -0.55 8.37 8.30 3hddA1 LEU 34 HA -0.02 0.03 0.37 -0.75 4.35 3.98 3hddA1 LEU 34 HB2 -0.03 0.07 0.06 -0.04 1.64 1.70 3hddA1 LEU 34 HB3 -0.04 -0.05 -0.04 -0.04 1.64 1.48 3hddA1 LEU 34 HG -0.01 0.06 0.05 -0.04 1.64 1.69 3hddA1 LEU 34 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 3hddA1 LEU 34 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.79 3hddA1 SER 35 H -0.02 0.37 -0.45 -0.55 8.46 7.82 3hddA1 SER 35 HA -0.00 -0.03 0.41 -0.75 4.49 4.11 3hddA1 SER 35 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 3hddA1 SER 35 HB3 -0.00 0.20 0.29 -0.04 3.93 4.37 3hddA1 SER 36 H -0.01 0.55 0.09 -0.55 8.46 8.55 3hddA1 SER 36 HA 0.00 0.02 0.45 -0.75 4.49 4.21 3hddA1 SER 36 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 3hddA1 SER 36 HB3 -0.00 -0.04 0.12 -0.04 3.93 3.97 3hddA1 GLU 37 H -0.01 0.44 -0.31 -0.55 8.60 8.18 3hddA1 GLU 37 HA -0.01 0.07 0.55 -0.75 4.29 4.15 3hddA1 GLU 37 HB2 -0.02 0.03 0.11 -0.04 2.09 2.18 3hddA1 GLU 37 HB3 -0.02 -0.05 -0.03 -0.04 1.99 1.85 3hddA1 GLU 37 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.26 3hddA1 GLU 37 HG3 -0.01 0.10 0.03 -0.04 2.34 2.42 3hddA1 LEU 38 H -0.02 0.59 -0.04 -0.55 8.37 8.35 3hddA1 LEU 38 HA -0.02 0.14 0.75 -0.75 4.35 4.46 3hddA1 LEU 38 HB2 -0.03 0.03 0.05 -0.04 1.64 1.64 3hddA1 LEU 38 HB3 -0.04 -0.12 0.07 -0.04 1.64 1.51 3hddA1 LEU 38 HG -0.05 0.12 0.08 -0.04 1.64 1.75 3hddA1 LEU 38 HD13 -0.14 -0.04 -0.04 -0.04 0.93 0.66 3hddA1 LEU 38 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.67 3hddA1 GLY 39 H 0.00 0.47 -0.17 -0.55 8.43 8.18 3hddA1 GLY 39 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 3hddA1 GLY 39 HA3 0.01 0.02 0.46 -0.51 4.01 3.99 3hddA1 LEU 40 H 0.02 0.35 0.12 -0.55 8.37 8.32 3hddA1 LEU 40 HA 0.06 0.16 0.80 -0.75 4.35 4.62 3hddA1 LEU 40 HB2 0.03 -0.01 -0.10 -0.04 1.64 1.52 3hddA1 LEU 40 HB3 0.11 -0.05 -0.03 -0.04 1.64 1.63 3hddA1 LEU 40 HG 0.07 0.14 -0.39 -0.04 1.64 1.42 3hddA1 LEU 40 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 3hddA1 LEU 40 HD23 0.24 0.01 -0.01 -0.04 0.89 1.09 3hddA1 ASN 41 H 0.07 0.11 0.14 -0.55 8.53 8.30 3hddA1 ASN 41 HA 0.03 0.20 0.65 -0.75 4.76 4.89 3hddA1 ASN 41 HB2 0.05 -0.09 0.14 -0.04 2.88 2.94 3hddA1 ASN 41 HB3 0.03 -0.03 0.13 -0.04 2.79 2.88 3hddA1 ASN 41 HD21 0.02 0.10 0.00 -0.04 7.03 7.11 3hddA1 ASN 41 HD22 0.03 -0.04 0.05 -0.04 7.74 7.74 3hddA1 GLU 42 H 0.02 0.23 0.17 -0.55 8.60 8.47 3hddA1 GLU 42 HA 0.02 0.15 0.39 -0.75 4.29 4.09 3hddA1 GLU 42 HB2 0.02 0.00 0.10 -0.04 2.09 2.16 3hddA1 GLU 42 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 3hddA1 GLU 42 HG2 -0.00 0.15 -0.06 -0.04 2.34 2.39 3hddA1 GLU 42 HG3 0.01 0.00 0.10 -0.04 2.34 2.41 3hddA1 ALA 43 H 0.05 0.08 -0.31 -0.55 8.40 7.66 3hddA1 ALA 43 HA 0.06 0.12 0.49 -0.75 4.34 4.25 3hddA1 ALA 43 HB3 0.05 0.04 0.04 -0.04 1.41 1.50 3hddA1 GLN 44 H 0.10 0.18 -0.16 -0.55 8.47 8.05 3hddA1 GLN 44 HA 0.20 0.10 0.40 -0.75 4.36 4.30 3hddA1 GLN 44 HB2 0.20 0.10 0.06 -0.04 2.15 2.46 3hddA1 GLN 44 HB3 0.40 0.05 0.03 -0.04 2.02 2.46 3hddA1 GLN 44 HG2 0.11 0.06 0.03 -0.04 2.40 2.56 3hddA1 GLN 44 HG3 0.10 -0.12 0.07 -0.04 2.39 2.40 3hddA1 GLN 44 HE21 -0.00 0.06 0.02 -0.04 6.97 7.01 3hddA1 GLN 44 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 3hddA1 ILE 45 H 0.11 0.22 -0.42 -0.55 8.25 7.61 3hddA1 ILE 45 HA 0.15 0.10 0.49 -0.75 4.18 4.17 3hddA1 ILE 45 HB 0.03 0.09 0.07 -0.04 1.89 2.04 3hddA1 ILE 45 HG12 -0.04 0.01 -0.12 -0.04 1.49 1.29 3hddA1 ILE 45 HG13 0.04 0.03 -0.15 -0.04 1.21 1.09 3hddA1 ILE 45 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 3hddA1 ILE 45 HD13 -0.02 0.01 -0.23 -0.04 0.88 0.61 3hddA1 LYS 46 H 0.09 0.44 -0.05 -0.55 8.42 8.34 3hddA1 LYS 46 HA 0.06 0.03 0.42 -0.75 4.32 4.08 3hddA1 LYS 46 HB2 0.04 0.02 0.14 -0.04 1.87 2.03 3hddA1 LYS 46 HB3 0.07 0.06 0.22 -0.04 1.79 2.10 3hddA1 LYS 46 HG2 0.08 0.01 -0.24 -0.04 1.46 1.27 3hddA1 LYS 46 HG3 0.06 -0.02 0.01 -0.04 1.46 1.47 3hddA1 LYS 46 HD2 0.04 0.00 -0.02 -0.04 1.69 1.67 3hddA1 LYS 46 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.65 3hddA1 LYS 46 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 3hddA1 LYS 46 HE3 0.06 0.02 -0.00 -0.04 2.99 3.03 3hddA1 ILE 47 H 0.15 0.53 -0.13 -0.55 8.25 8.25 3hddA1 ILE 47 HA 0.11 0.02 0.40 -0.75 4.18 3.95 3hddA1 ILE 47 HB 0.16 0.07 0.08 -0.04 1.89 2.16 3hddA1 ILE 47 HG12 0.07 -0.02 0.02 -0.04 1.49 1.53 3hddA1 ILE 47 HG13 0.09 -0.02 0.08 -0.04 1.21 1.33 3hddA1 ILE 47 HG23 0.08 -0.00 -0.04 -0.04 0.93 0.93 3hddA1 ILE 47 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.86 3hddA1 TRP 48 H 0.38 0.27 -0.48 -0.55 7.97 7.59 3hddA1 TRP 48 HA 0.04 0.04 0.43 -0.75 4.62 4.37 3hddA1 TRP 48 HB2 -0.02 0.14 0.17 -0.04 3.23 3.48 3hddA1 TRP 48 HB3 0.07 0.08 0.15 -0.04 3.23 3.49 3hddA1 TRP 48 HD1 -0.01 -0.00 0.01 -0.04 7.22 7.18 3hddA1 TRP 48 HE1 -0.14 -0.01 -0.01 -0.04 10.20 10.00 3hddA1 TRP 48 HE3 -0.34 0.06 -0.29 -0.04 7.59 6.98 3hddA1 TRP 48 HZ2 -0.25 0.02 -0.05 -0.04 7.44 7.12 3hddA1 TRP 48 HZ3 -0.98 0.07 -0.12 -0.04 7.13 6.05 3hddA1 TRP 48 HH2 -0.44 0.03 -0.22 -0.04 7.19 6.51 3hddA1 PHE 49 H 0.63 0.51 -0.12 -0.55 8.34 8.80 3hddA1 PHE 49 HA -0.01 0.05 0.46 -0.75 4.62 4.36 3hddA1 PHE 49 HB2 0.18 0.10 0.19 -0.04 3.15 3.57 3hddA1 PHE 49 HB3 0.15 0.03 -0.01 -0.04 3.06 3.19 3hddA1 PHE 49 HD2 0.33 0.16 -0.05 -0.04 7.28 7.68 3hddA1 PHE 49 HE2 0.11 0.14 -0.11 -0.04 7.38 7.47 3hddA1 PHE 49 HZ 0.15 -0.03 -0.18 -0.04 7.32 7.22 3hddA1 GLN 50 H 0.16 0.45 -0.09 -0.55 8.47 8.45 3hddA1 GLN 50 HA 0.08 0.04 0.45 -0.75 4.36 4.18 3hddA1 GLN 50 HB2 0.05 0.07 0.15 -0.04 2.15 2.38 3hddA1 GLN 50 HB3 0.04 -0.02 -0.02 -0.04 2.02 1.97 3hddA1 GLN 50 HG2 0.09 -0.02 0.05 -0.04 2.40 2.47 3hddA1 GLN 50 HG3 0.12 0.17 0.06 -0.04 2.39 2.70 3hddA1 GLN 50 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.92 3hddA1 GLN 50 HE22 0.05 0.05 0.00 -0.04 7.69 7.75 3hddA1 ASN 51 H -0.10 0.51 -0.20 -0.55 8.53 8.19 3hddA1 ASN 51 HA -0.12 0.02 0.52 -0.75 4.76 4.42 3hddA1 ASN 51 HB2 -0.27 0.15 0.17 -0.04 2.88 2.89 3hddA1 ASN 51 HB3 -0.22 -0.04 0.00 -0.04 2.79 2.49 3hddA1 ASN 51 HD21 0.01 -0.08 -0.01 -0.04 7.03 6.91 3hddA1 ASN 51 HD22 -0.02 -0.00 -0.03 -0.04 7.74 7.65 3hddA1 LYS 52 H -0.59 0.47 -0.15 -0.55 8.42 7.60 3hddA1 LYS 52 HA -0.68 0.01 0.47 -0.75 4.32 3.37 3hddA1 LYS 52 HB2 -1.54 0.18 0.20 -0.04 1.87 0.66 3hddA1 LYS 52 HB3 -1.42 0.06 0.04 -0.04 1.79 0.43 3hddA1 LYS 52 HG2 -1.39 -0.04 0.02 -0.04 1.46 0.01 3hddA1 LYS 52 HG3 -1.95 -0.02 -0.03 -0.04 1.46 -0.59 3hddA1 LYS 52 HD2 -1.46 0.04 -0.10 -0.04 1.69 0.13 3hddA1 LYS 52 HD3 -0.63 -0.03 0.04 -0.04 1.68 1.02 3hddA1 LYS 52 HE2 -0.47 -0.00 -0.04 -0.04 2.99 2.43 3hddA1 LYS 52 HE3 -0.26 0.02 -0.04 -0.04 2.99 2.67 3hddA1 ARG 53 H -0.17 0.59 -0.10 -0.55 8.46 8.23 3hddA1 ARG 53 HA 0.08 0.02 0.38 -0.75 4.34 4.06 3hddA1 ARG 53 HB2 0.01 0.13 0.21 -0.04 1.90 2.20 3hddA1 ARG 53 HB3 0.02 -0.07 0.03 -0.04 1.80 1.74 3hddA1 ARG 53 HG2 0.05 -0.06 0.08 -0.04 1.67 1.69 3hddA1 ARG 53 HG3 0.17 0.17 0.15 -0.04 1.67 2.12 3hddA1 ARG 53 HD2 -0.15 -0.08 0.02 -0.04 3.22 2.96 3hddA1 ARG 53 HD3 -0.72 0.13 0.03 -0.04 3.22 2.63 3hddA1 ALA 54 H -0.09 0.35 -0.29 -0.55 8.40 7.82 3hddA1 ALA 54 HA -0.03 0.01 0.40 -0.75 4.34 3.97 3hddA1 ALA 54 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 3hddA1 LYS 55 H -0.15 0.60 -0.07 -0.55 8.42 8.23 3hddA1 LYS 55 HA -0.08 -0.01 0.46 -0.75 4.32 3.94 3hddA1 LYS 55 HB2 -0.16 -0.05 0.14 -0.04 1.87 1.76 3hddA1 LYS 55 HB3 -0.22 0.12 0.20 -0.04 1.79 1.84 3hddA1 LYS 55 HG2 -0.10 0.06 -0.22 -0.04 1.46 1.15 3hddA1 LYS 55 HG3 -0.09 -0.05 0.04 -0.04 1.46 1.31 3hddA1 LYS 55 HD2 -0.17 -0.05 -0.01 -0.04 1.69 1.42 3hddA1 LYS 55 HD3 -0.23 0.03 -0.01 -0.04 1.68 1.42 3hddA1 LYS 55 HE2 -0.10 -0.04 -0.03 -0.04 2.99 2.78 3hddA1 LYS 55 HE3 -0.09 0.04 -0.05 -0.04 2.99 2.85 3hddA1 ILE 56 H -0.09 0.41 -0.34 -0.55 8.25 7.67 3hddA1 ILE 56 HA -0.04 0.06 0.31 -0.75 4.18 3.76 3hddA1 ILE 56 HB 0.01 0.15 0.07 -0.04 1.89 2.08 3hddA1 ILE 56 HG12 -0.12 0.44 0.07 -0.04 1.49 1.85 3hddA1 ILE 56 HG13 0.13 -0.09 -0.05 -0.04 1.21 1.16 3hddA1 ILE 56 HG23 0.02 -0.03 -0.08 -0.04 0.93 0.80 3hddA1 ILE 56 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.71 3hddA1 LYS 57 H -0.02 0.32 -0.28 -0.55 8.42 7.88 3hddA1 LYS 57 HA -0.00 0.01 0.45 -0.75 4.32 4.02 3hddA1 LYS 57 HB2 -0.01 0.21 0.14 -0.04 1.87 2.17 3hddA1 LYS 57 HB3 -0.00 -0.09 0.03 -0.04 1.79 1.68 3hddA1 LYS 57 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 3hddA1 LYS 57 HG3 0.01 0.14 0.05 -0.04 1.46 1.63 3hddA1 LYS 57 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3hddA1 LYS 57 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 3hddA1 LYS 57 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 3hddA1 LYS 57 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 3hddA1 LYS 58 H -0.03 0.37 -0.54 -0.55 8.42 7.67 3hddA1 LYS 58 HA -0.01 0.02 0.70 -0.75 4.32 4.27 3hddA1 LYS 58 HB2 -0.03 0.13 0.22 -0.04 1.87 2.15 3hddA1 LYS 58 HB3 -0.02 -0.08 0.12 -0.04 1.79 1.77 3hddA1 LYS 58 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.31 3hddA1 LYS 58 HG3 -0.02 -0.05 -0.15 -0.04 1.46 1.20 3hddA1 LYS 58 HD2 -0.04 0.06 0.04 -0.04 1.69 1.72 3hddA1 LYS 58 HD3 -0.02 -0.07 0.01 -0.04 1.68 1.56 3hddA1 LYS 58 HE2 -0.02 -0.06 -0.03 -0.04 2.99 2.84 3hddA1 LYS 58 HE3 -0.02 0.18 -0.01 -0.04 2.99 3.10 3hddA1 SER 59 H -0.01 0.24 -0.29 -0.55 8.46 7.86 3hddA1 SER 59 HA -0.01 -0.03 0.11 -0.75 4.49 3.81 3hddA1 SER 59 HB2 -0.01 0.19 0.36 -0.04 3.95 4.44 3hddA1 SER 59 HB3 -0.02 0.06 0.14 -0.04 3.93 4.07